Input 36-kli_x.02-gs_spinors.inp
Commits >
Commit 69bdc22e524ab1df7701119670aff9b913714e90 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.960000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -1.497404041000000e+01 | -1.497403970000000e+01 | 7.760000000000000e-07 | -7.100000001258877e-07 | PASS |
| Exchange energy | -2.491542350000000e+00 | -2.491542360000000e+00 | 1.250000000000000e-07 | 9.999999939225290e-09 | PASS |
| Eigenvalue [1] | -1.069715000000000e+00 | -1.069715000000000e+00 | 5.350000000000000e-06 | 0.000000000000000e+00 | PASS |
| Sz [1] | -5.000000000000000e-01 | -5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4] | -6.318680000000000e-01 | -6.318680000000000e-01 | 3.160000000000000e-05 | 0.000000000000000e+00 | PASS |
| Sz [4] | -5.000000000000000e-01 | -5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Eigenvalue [6] | -3.897060000000000e-01 | -3.897060000000000e-01 | 1.950000000000000e-05 | 0.000000000000000e+00 | PASS |
| Sz [6] | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |